| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.255 | -0.240 | 0.121 | True |
| 2 | -0.241 | 16.500 | -0.109 | True |
| 3 | 0.122 | -0.110 | 16.635 | True |
| Lengths: | 16.258 | 16.502 | 16.635 |
| Angles: | 90.764 | 89.146 | 91.684 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 79 |
| Total energy | -595.896 eV |
| Maximum force | 0.767 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.657 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | ec223d2a78a1e6c7b0d6acaa1c90815b |
| Username | mse-gucc |
| Volume of unit cell | 4460.351 Ang3 |